(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H49NO8 — CID 10624534

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(27)20(28)17(25)16-32-24-23(31)22(30)21(29)19(15-26)33-24/h17-24,26-31H,2-16,25H2,1H3/t17-,18+,19+,20-,21-,22-,23+,24-/m0/s1
InChIKeyCBKONJDETAETLR-MKQNOXKVSA-N
MW479.66 g/mol
LogP0.94
Rot. Bonds19

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10624534) has the molecular formula C24H49NO8 and a molecular weight of 479.66 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10624534
Molecular FormulaC24H49NO8
Molecular Weight479.66 g/mol
Exact Mass479.35
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(27)20(28)17(25)16-32-24-23(31)22(30)21(29)19(15-26)33-24/h17-24,26-31H,2-16,25H2,1H3/t17-,18+,19+,20-,21-,22-,23+,24-/m0/s1
InChIKeyCBKONJDETAETLR-MKQNOXKVSA-N
XLogP0.94
TPSA165.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 50.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10624534) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CBKONJDETAETLR-MKQNOXKVSA-N. The full InChI is InChI=1S/C24H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(27)20(28)17(25)16-32-24-23(31)22(30)21(29)19(15-26)33-24/h17-24,26-31H,2-16,25H2,1H3/t17-,18+,19+,20-,21-,22-,23+,24-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 479.66 g/mol, XLogP of 0.94, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10624534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).